9DL5

Structure of proline utilization A complexed with 5-chloro-1-indanone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-20
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.000024
Spacegroup name	P 1 21 1
Unit cell lengths	100.538, 101.077, 125.757
Unit cell angles	90.00, 106.31, 90.00

Refinement procedure

Resolution	46.620 - 1.770
R-factor	0.1747
Rwork	0.173
R-free	0.20610
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.821
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5156)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.250	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.058	0.834
Rmeas	0.069	0.980
Rpim	0.037	0.511
Total number of observations		41392
Number of reflections	436068	11546
<I/σ(I)>	15.2	1.6
Completeness [%]	99.3
Redundancy	3.5	3.6
CC(1/2)	0.999	0.577

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Reservoir contained 0.1 M HEPES, pH 7.5, 0.1 M sodium formate, 0.1 M magnesium chloride, 0.1 M ammonium sulfate, and 16% (w/v) PEG 3350. Crystal was soaked in cryobuffer containing 10 mM 5-Chloro-1-indanone (10% DMSO) and 20% PEG 200